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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
skin sensitisation, other
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
1. SOFTWARE
ToxTree 2.6.13

2. MODEL (incl. version number)
Skin sensitisation reactivity domain (Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
ZnEDTA: O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Zn]O1
ZnHEEDTA: C1(=O)CN(CC(=O)O[Na])CCN(CCO[Na])CC(=O)O[Zn]O1
ZnDTPA: C(=O)(CN(CC(=O)O[Na])CCN1CC(=O)O[Zn]OC(=O)CN(CC(=O)O[Na])CC1)O[Na]

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
A QMRF is not available for this substance, but see Enoch et al. 2008 for more information on used algorithm, training dataset and applicability domain.

5. APPLICABILITY DOMAIN
See attached report of the QSAR predictions.

6. ADEQUACY OF THE RESULT
The absence of  skin sensitisation reactivity domains alerts supports the claim that ZnEDTA, ZnHEEDTA and ZnDTPA are non-sensitizers.

Data source

Reference
Reference Type:
other: QSAR
Title:
Toxtree: Estimation of Toxic Hazard - A Decision Tree approach
Year:
2008
Bibliographic source:
Patlewicz G, Jeliazkova N, Safford RJ, Worth AP, Aleksiev B. (2008) An evaluation of the implementation of the Cramer classification scheme in the Toxtree software. SAR QSAR Environ Res. ;19(5-6):495-524.

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
http://toxtree.sourceforge.net

Test material

Constituent 1
Reference substance name:
Sodium [N-[2-[bis(carboxylatomethyl)amino]ethyl]-N-(2-hydroxyethyl)glycinato(3-)]zincate(1-)
EC Number:
275-554-1
EC Name:
Sodium [N-[2-[bis(carboxylatomethyl)amino]ethyl]-N-(2-hydroxyethyl)glycinato(3-)]zincate(1-)
Cas Number:
71501-24-1
Molecular formula:
C10H15N2O7Zn.Na
IUPAC Name:
Reaction mass of Ammonium;Sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;zinc and Ammonium;Sodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;zinc and Ammonium;Sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetate;zinc
Specific details on test material used for the study:
ZnEDTA: O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Zn]O1
ZnHEEDTA: C1(=O)CN(CC(=O)O[Na])CCN(CCO[Na])CC(=O)O[Zn]O1
ZnDTPA: C(=O)(CN(CC(=O)O[Na])CCN1CC(=O)O[Zn]OC(=O)CN(CC(=O)O[Na])CC1)O[Na]

Results and discussion

In vitro / in chemico

Resultsopen allclose all
Run / experiment:
other: ZnEDTA
Parameter:
other: QSAR Prediction
Remarks on result:
other: Skin Sensitisation Reactivity Domain
Remarks:
 No skin sensitisation reactivity domains alerts identified.
Run / experiment:
other: ZnHEEDTA
Parameter:
other: QSAR prediction
Remarks on result:
other: Skin Sensitisation Reactivity Domain
Remarks:
 No skin sensitisation reactivity domains alerts identified.
Run / experiment:
other: ZnDTPA
Parameter:
other: QSAR Prediction
Remarks on result:
other: Skin Sensitisation Reactivity Domain
Remarks:
 No skin sensitisation reactivity domains alerts identified.

Any other information on results incl. tables

ZnEDTA

 QSNAR.SNAr-Nucleophilic Aromatic Substitution No   O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Mg]O1
 QSB.Schiff Base Formation No   O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Mg]O1
 QMA.Michael Acceptor No   O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Mg]O1
 Qacyl.Acyl Transfer Agents No   O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Mg]O1
 QSN2.SN2-Nucleophilic Aliphatic Substitution No   O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Mg]O1
 Q6.At least one alert for skin sensitisation? No Class No skin sensitisation reactivity domains alerts identified.O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Zn]O1

ZnHEDTA

 QSNAR.SNAr-Nucleophilic Aromatic Substitution No   O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Mg]O1
 QSB.Schiff Base Formation No   O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Mg]O1
 QMA.Michael Acceptor No   O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Mg]O1
 Qacyl.Acyl Transfer Agents No   O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Mg]O1
 QSN2.SN2-Nucleophilic Aliphatic Substitution No   O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Mg]O1
 Q6.At least one alert for skin sensitisation? No Class No skin sensitisation reactivity domains alerts identified. C1(=O)CN(CC(=O)O[Na])CCN(CCO[Na])CC(=O)O[Zn]O1

ZnDTPA

 QSNAR.SNAr-Nucleophilic Aromatic Substitution No   O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Mg]O1
 QSB.Schiff Base Formation No   O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Mg]O1
 QMA.Michael Acceptor No   O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Mg]O1
 Qacyl.Acyl Transfer Agents No   O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Mg]O1
 QSN2.SN2-Nucleophilic Aliphatic Substitution No   O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Mg]O1
 Q6.At least one alert for skin sensitisation? No Class No skin sensitisation reactivity domains alerts identified. C(=O)(CN(CC(=O)O[Na])CCN1CC(=O)O[Zn]OC(=O)CN(CC(=O)O[Na])CC1)O[Na]



Applicant's summary and conclusion

Interpretation of results:
other:
Conclusions:
Based on the predictions of the ToxTree Skin Sensitisation QSAR (using SMARTS pattern based approach), no skin sensitisation reactivity domains alerts were identified for ZnEDTA, ZnDTPA and ZnHEEDTA.